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Computationally docked structures of congeneric ligands similar to BDBM10880. This Compound is an exact match to PDB HET ID AZM in crystal structure 3HS4, and this crystal structure was used to guide the docking calculations.
Protein 3HS4
Reference AZM, BDBM10880
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10880 3HS4-results_10880.mol2 4.5820 122800;4500;3800;10;2917;7;38;46;10;18
BDBM11048 3HS4-results_11048.mol2 5.9679 61
BDBM50157950 3HS4-results_50157950.mol2 6.6036 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AZM from the 3HS4 is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.